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MAYBRIDGE-ZINC00169926

 MMsINC code: MMs02145796
Type: Neutral
Formula: C12H10O4S3
SMILES:   s1cccc1S(=O)(=O)C1c2c(S(=O)(=O)C1)cccc2
InChI:   InChI=1/C12H10O4S3/c13-18(14)8-11(9-4-1-2-5-10(9)18)19(15,16)12-6-3-7-17-12/h1-7,11H,8H2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.406 g/mol  logS: -3.54801  SlogP: 2.1459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157725  Sterimol/B1: 2.45892  Sterimol/B2: 3.01832  Sterimol/B3: 4.41416
  Sterimol/B4: 7.65459  Sterimol/L: 12.702 
 
 Surface and Volume Properties
  Accessible surface: 440.619  Positive charged surface: 175.72  Negative charged surface: 264.898  Volume: 243
  Hydrophobic surface: 326.881  Hydrophilic surface: 113.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.